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Compound Detail

CHEMBL1614777

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C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2cc(-c3ccc4c(N)[nH]nc4c3)nc(N)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1614777
Phase Preclinical
Structure Type MOL
InChI Key YEIVLMDWYXFKHN-TZMCWYRMSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
2.92
ALogP
8
HBA
4
HBD
148.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N8O2
MW 438.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.30

Activity Summary

IC50 10 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
 IC50 8.2 7.3833 6.3 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.4 6.245 400.0 2
Aurora kinase A
CHEMBL4722
 IC50 6.4 6.4 398.1 1
OCI-AML2
CHEMBL2366220
 IC50 6.16 6.16 690.0 1
Aurora kinase B
CHEMBL2185
 IC50 5.8 5.8 1584.9 1
HEL
CHEMBL613888
 IC50 4.75 4.75 18000.0 1
K562
CHEMBL385
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-phosphoinositide-dependent protein kinase 1 IC50 = 6.31 nM 8.2 Inhibition of PDK1 21341675
3-phosphoinositide-dependent protein kinase 1 IC50 = 74.0 nM 7.13 Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 c... 21341675
3-phosphoinositide-dependent protein kinase 1 IC50 = 151.0 nM 6.82 Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 c... 21341675
Aurora kinase A IC50 = 398.11 nM 6.4 Inhibition of aurora A 21341675
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Antiproliferative activity against human OCI-AML3 cells 21341675
OCI-AML2 IC50 = 690.0 nM 6.16 Antiproliferative activity against human OCI-AML2 cells 21341675
NON-PROTEIN TARGET IC50 = 820.0 nM 6.09 Antiproliferative activity against human F-36P cells 21341675
Aurora kinase B IC50 = 1584.89 nM 5.8 Inhibition of aurora B 21341675
HEL IC50 = 18000.0 nM 4.75 Antiproliferative activity against human HEL 92.1.7 cells 21341675
K562 IC50 = 24000.0 nM 4.62 Antiproliferative activity against human K562 cells 21341675

Literature References

PubMed DOI Target Context # Activities
21341675 10.1021/jm101527u 3-phosphoinositide-dependent protein kinase 1 3
21341675 10.1021/jm101527u NON-PROTEIN TARGET 2
21341675 10.1021/jm101527u Aurora kinase A 1
21341675 10.1021/jm101527u Aurora kinase B 1
21341675 10.1021/jm101527u TGF-beta receptor type-1 1
21341675 10.1021/jm101527u Rho-associated protein kinase 1 1
21341675 10.1021/jm101527u K562 1
21341675 10.1021/jm101527u OCI-AML2 1
21341675 10.1021/jm101527u HEL 1

Data from ChEMBL 36 via Core Engine